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Geometrical and Electronic Properties of Neutral and Anionic Al n B m   (n + m = 13) Clusters

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Abstract

Successively substituted Al13 cluster by B atom both neutral and anionic Al n B m  (n + m = 13) clusters have been investigated by the density functional theory (DFT) at B3LYP/6-31G (d) level, the aim is to understand the evolution of the structural and electronic properties as a function of composition. The results clearly show Al13 cluster as well as Al rich Al n B m clusters prefer the icosahedral geometries while increasing boron contents promote quasi-planar configurations. The geometrical structures of the optimized anionic Al n B m − clusters are very close to those of the neutral clusters with smaller structural modifications. Overall, the vertical ionization potential (VIP), the adiabatic electron affinity (AEA), and the energy gaps (E g ) of Al n B m clusters decrease with increasing of substitution. The largest values of second-order energy differences (\(\Updelta_{2}E), VIP\), and E g of Al12B cluster indicate it possesses the most stability among all the investigated clusters, which accords to the experimental results. The simulated photoelectron spectroscopies (PES) of Al n B m − clusters have also been discussed in this article.

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Acknowledgements

This work is supported by the National Science Foundation of China (Grant Nos. NSFC-10964012) and the Prior Developing Subject Foundation of Xinjiang Normal University, and by the USTC-IBM cluster server. The author would like to thank Prof. Bi-Cai Pan and Dr. Bing-Yan Qu of the University of Science and Technology of China for their help and useful discussions.

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  1. College of Physics and Electronic Engineering, Xinjiang Normal University, Urumqi, 830054, People’s Republic of China

    Xue-Ling Lei

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Lei, XL. Geometrical and Electronic Properties of Neutral and Anionic Al n B m   (n + m = 13) Clusters. J Clust Sci 22, 159–172 (2011). https://doi.org/10.1007/s10876-011-0370-x

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